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Compound Detail

CHEMBL1466495

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Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1

Basic Information

ChEMBL ID CHEMBL1466495
Phase Preclinical
Structure Type MOL
InChI Key GMXOVSWRMQJDGU-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
5.82
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2N3O2S2
MW 466.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.43

Activity Summary

EC50 5 meas. best 5.17
IC50 5 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein
CHEMBL3885546
IC50 5.25 5.25 5650.0 1
Streptokinase A
CHEMBL1293228
EC50 5.17 4.77 6791.0 2
HEK293
CHEMBL614818
EC50 5.17 5.17 6750.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
IC50 5.13 5.13 7370.0 1
Tumor necrosis factor
CHEMBL1825
IC50 5.06 5.06 8650.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.04 5.04 9127.0 1
HEK293
CHEMBL614818
IC50 5.02 5.02 9467.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
IC50 5.0 5.0 9950.0 1
Streptococcus
CHEMBL612313
EC50 4.42 4.42 38470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine